3-cyclohexyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 491611
• 分子式: C16H23N5OS
• 平均质量: 333.45172
• 单一同位素质量: 333.16233138
• SMILES: c1(c(n[nH]c1)C1CCCCC1)C(=O)NCCSc1n(ccn1)C
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)NCCSc1nccn1C
• InChI: InChI=1S/C16H23N5OS/c1-21-9-7-18-16(21)23-10-8-17-15(22)13-11-19-20-14(13)12-5-3-2-4-6-12/h7,9,11-12H,2-6,8,10H2,1H3,(H,17,22)(H,19,20)
• InChIKey: LKKYSQOZCVJAMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclohexyl-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-1H-pyrazole-4-carboxamide
• 别名: 3-cyclohexyl-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.337021
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3785715
• LogD (pH = 7.4): 2.5529447
• Log P: 2.556327
• 摩尔折射率: 93.8901 cm^3
• 极化性: 35.15113 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.07
• LOG S: -4.25
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6